2-[(1R,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]acetonitrile

C12H21NO — CID 11321509

IUPAC2-[(1R,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]acetonitrile
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]1(O)CC#N
InChIInChI=1S/C12H21NO/c1-9(2)11-5-4-10(3)8-12(11,14)6-7-13/h9-11,14H,4-6,8H2,1-3H3/t10-,11+,12+/m1/s1
InChIKeyYHATYPYCYDEAAB-WOPDTQHZSA-N
MW195.31 g/mol
LogP2.72
Rot. Bonds2

About 2-[(1R,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]acetonitrile

2-[(1R,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]acetonitrile (PubChem CID 11321509) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 2-[(1R,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]acetonitrile
PubChem CID11321509
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name2-[(1R,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]acetonitrile
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]1(O)CC#N
InChIInChI=1S/C12H21NO/c1-9(2)11-5-4-10(3)8-12(11,14)6-7-13/h9-11,14H,4-6,8H2,1-3H3/t10-,11+,12+/m1/s1
InChIKeyYHATYPYCYDEAAB-WOPDTQHZSA-N
XLogP2.72
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(hydroxymethyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 19844421
(1S,2S,5R)-5-methyl-2-propan-2-yl-1-prop-2-enylcyclohexan-1-ol
CID 11401335
1-[(tert-butylamino)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 62772775
1-[(2-fluorophenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 54919417
1-ethoxy-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile
CID 66072752
2-(1-hydroxy-2,4-dimethylcyclohexyl)acetonitrile
CID 79118602
1-[(2,5-dichlorophenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 65316567
5-methyl-2-propan-2-yl-1-(2-thiophen-3-ylethyl)cyclohexan-1-ol
CID 65142694
1-[(3-chlorophenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 60798187
1-[(1R,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]ethanone
CID 142684025
1-(cyclopropylmethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile
CID 54891328
(1R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 175491800

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]acetonitrile?
The IUPAC name of 2-[(1R,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]acetonitrile (CID 11321509) is 2-[(1R,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]acetonitrile.
What is the SMILES notation for 2-[(1R,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]acetonitrile?
The canonical SMILES for 2-[(1R,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]acetonitrile is CC(C)[C@@H]1CC[C@@H](C)C[C@@]1(O)CC#N.
What is the InChIKey of 2-[(1R,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]acetonitrile?
The InChIKey is YHATYPYCYDEAAB-WOPDTQHZSA-N. The full InChI is InChI=1S/C12H21NO/c1-9(2)11-5-4-10(3)8-12(11,14)6-7-13/h9-11,14H,4-6,8H2,1-3H3/t10-,11+,12+/m1/s1.
What are the key properties of 2-[(1R,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]acetonitrile?
2-[(1R,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]acetonitrile has a molecular weight of 195.31 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]acetonitrile is sourced from PubChem (CID 11321509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).